(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one

C21H17BrClNO4 — CID 19669436

IUPAC(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESC=C(C)COc1c(Cl)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OC
InChIInChI=1S/C21H17BrClNO4/c1-12(2)11-27-19-16(23)8-13(10-18(19)26-3)9-17-21(25)28-20(24-17)14-6-4-5-7-15(14)22/h4-10H,1,11H2,2-3H3/b17-9-
InChIKeyZDFLDKQPVGFVTR-MFOYZWKCSA-N
MW462.73 g/mol
LogP5.41
Rot. Bonds6

About (4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19669436) has the molecular formula C21H17BrClNO4 and a molecular weight of 462.73 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID19669436
Molecular FormulaC21H17BrClNO4
Molecular Weight462.73 g/mol
Exact Mass461.00
IUPAC Name(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESC=C(C)COc1c(Cl)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OC
InChIInChI=1S/C21H17BrClNO4/c1-12(2)11-27-19-16(23)8-13(10-18(19)26-3)9-17-21(25)28-20(24-17)14-6-4-5-7-15(14)22/h4-10H,1,11H2,2-3H3/b17-9-
InChIKeyZDFLDKQPVGFVTR-MFOYZWKCSA-N
XLogP5.41
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669439
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662047
(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669435
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667981
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] 2-methylbenzoate
CID 19669598
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663811
2-(2-fluorophenyl)-4-[[3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2875345
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667798
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 1110111
(4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 1110110
4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2875501

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 19669436) is (4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is C=C(C)COc1c(Cl)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OC.
What is the InChIKey of (4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is ZDFLDKQPVGFVTR-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H17BrClNO4/c1-12(2)11-27-19-16(23)8-13(10-18(19)26-3)9-17-21(25)28-20(24-17)14-6-4-5-7-15(14)22/h4-10H,1,11H2,2-3H3/b17-9-.
What are the key properties of (4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 462.73 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).